(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid

C13H18N2O5S — CID 61173826

IUPAC(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-8(2)11(13(17)18)15-21(19,20)10-6-4-9(5-7-10)12(14)16/h4-8,11,15H,3H2,1-2H3,(H2,14,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyXMDOHZUZJXWJHX-LYNSQETBSA-N
MW314.36 g/mol
LogP0.56
Rot. Bonds7

About (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 61173826) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID61173826
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-8(2)11(13(17)18)15-21(19,20)10-6-4-9(5-7-10)12(14)16/h4-8,11,15H,3H2,1-2H3,(H2,14,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyXMDOHZUZJXWJHX-LYNSQETBSA-N
XLogP0.56
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
CID 119418115
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzamide
CID 115754843
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
4-[(1-amino-3-methylbutan-2-yl)sulfamoyl]benzamide
CID 65192569
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid (CID 61173826) is (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is XMDOHZUZJXWJHX-LYNSQETBSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-8(2)11(13(17)18)15-21(19,20)10-6-4-9(5-7-10)12(14)16/h4-8,11,15H,3H2,1-2H3,(H2,14,16)(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61173826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).